3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione

C20H18N2O3 — CID 54129504

IUPAC3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione
SMILESCOc1ccc(C=c2c(=O)[nH]c(=Cc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C20H18N2O3/c1-22-18(13-15-8-10-16(25-2)11-9-15)19(23)21-17(20(22)24)12-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,21,23)
InChIKeyNTIUCMLVFKVNDG-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.74
Rot. Bonds3

About 3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione

3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione (PubChem CID 54129504) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione
PubChem CID54129504
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione
SMILESCOc1ccc(C=c2c(=O)[nH]c(=Cc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C20H18N2O3/c1-22-18(13-15-8-10-16(25-2)11-9-15)19(23)21-17(20(22)24)12-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,21,23)
InChIKeyNTIUCMLVFKVNDG-UHFFFAOYSA-N
XLogP0.74
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione?
The IUPAC name of 3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione (CID 54129504) is 3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione?
The canonical SMILES for 3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione is COc1ccc(C=c2c(=O)[nH]c(=Cc3ccccc3)c(=O)n2C)cc1.
What is the InChIKey of 3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione?
The InChIKey is NTIUCMLVFKVNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-22-18(13-15-8-10-16(25-2)11-9-15)19(23)21-17(20(22)24)12-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,21,23).
What are the key properties of 3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione?
3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione has a molecular weight of 334.38 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 54129504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).